Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

Details Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

2004-05-05

arxiv.org/abs/cond-mat/0405082v1

Phys. Rev. B 70, 144422 (2004)

Physics

Condensed Matter

Strongly Correlated Electrons

8 pages, 9 figures

Scientific paper

10.1103/PhysRevB.70.144422

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study different orbital and magnetic orderings. GGA predicts a metallic ground state whereas LDA+U calculations yield an insulating and ferromagnetic ground state (in a low-spin state) with an alternating orbital ordering along the Co-Co chains, consistent with the available experimental data.

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